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. Author manuscript; available in PMC: 2022 Nov 15.
Published in final edited form as: J Chem Theory Comput. 2021 Oct 26;17(11):7056–7084. doi: 10.1021/acs.jctc.1c00628

Figure 6.

Figure 6.

Three-body energies for water trimer as a function of intermolecular distance. HIPPO is within 1 kcal/mol for near-equilibrium structures. The X-axis values represent d1 and d2, respectively as shown in the inset as percentages of the equilibrium distances. QM data is generated at the MP2/aug-cc-pVTZ level.